Implementation of divide-and-conquer method including hartree-fock exchange interaction

Tomoko Akama, Masato Kobayashi, Hiromi Nakai

    Research output: Contribution to journalArticle

    95 Citations (Scopus)

    Abstract

    The divide-and-conquer (DC) method, which is one of the linear-scaling methods avoiding explicit diagonalization of the Fock matrix, has been applied mainly to pure density functional theory (DFT) or semiempirical molecular orbital calculations so far. The present study applies the DC method to such calculations including the Hartree-Fock (HF) exchange terms as the HF and hybrid HF/DFT. Reliability of the DC-HF and DC-hybrid HF/DFT is found to be strongly dependent on the cut-off radius, which defines the localization region in the DC formalism. This dependence on the cut-off radius is assessed from various points of view: that is, total energy, energy components, local energies, and density of states. Additionally, to accelerate the self-consistent field convergence in DC calculations, a new convergence technique is proposed.

    Original languageEnglish
    Pages (from-to)2003-2012
    Number of pages10
    JournalJournal of Computational Chemistry
    Volume28
    Issue number12
    DOIs
    Publication statusPublished - 2007 Sep

    Fingerprint

    Exchange Interaction
    Divide and conquer
    Exchange interactions
    Density functional theory
    Density Functional
    Orbital calculations
    Molecular orbitals
    Energy
    Radius
    Diagonalization
    Density of States
    Accelerate
    Scaling
    Dependent
    Term

    Keywords

    • Density of states
    • Divide-and-conquer method
    • Hartree-Fock exchange
    • Linear-scaling method
    • Local energy

    ASJC Scopus subject areas

    • Chemistry(all)
    • Safety, Risk, Reliability and Quality

    Cite this

    Implementation of divide-and-conquer method including hartree-fock exchange interaction. / Akama, Tomoko; Kobayashi, Masato; Nakai, Hiromi.

    In: Journal of Computational Chemistry, Vol. 28, No. 12, 09.2007, p. 2003-2012.

    Research output: Contribution to journalArticle

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